3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine

C14H29N3O — CID 109496179

IUPAC3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCOCCCC
InChIInChI=1S/C14H29N3O/c1-5-7-9-11-17(4)14(15-3)16-10-13-18-12-8-6-2/h5H,1,6-13H2,2-4H3,(H,15,16)
InChIKeyCBBDYNABIIPDHG-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.28
Rot. Bonds10

About 3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine

3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109496179) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109496179
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCOCCCC
InChIInChI=1S/C14H29N3O/c1-5-7-9-11-17(4)14(15-3)16-10-13-18-12-8-6-2/h5H,1,6-13H2,2-4H3,(H,15,16)
InChIKeyCBBDYNABIIPDHG-UHFFFAOYSA-N
XLogP2.28
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-Dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109495875
3-Ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109496993
1-(2-But-3-enoxyethyl)-2-methylguanidine
CID 103852686
1-(2-But-3-enoxyethyl)-2-(2-methylpropyl)guanidine
CID 103852804
1-(2-But-3-enoxyethyl)-2-propylguanidine
CID 103852805
2-(2-But-3-enoxyethyl)-1-ethylguanidine
CID 103852806
2-(2-Ethoxyethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483046
2-(2-Ethoxyethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483047
1-Hept-6-enyl-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483152
1-Hept-6-enyl-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine
CID 109483153
1-Hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 109483196
1-Hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine (CID 109496179) is 3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/C)NCCOCCCC.
What is the InChIKey of 3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is CBBDYNABIIPDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-5-7-9-11-17(4)14(15-3)16-10-13-18-12-8-6-2/h5H,1,6-13H2,2-4H3,(H,15,16).
What are the key properties of 3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 255.41 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109496179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).